CID 174412487

C11H17NOS2 — CID 174412487

IUPAC—
SMILESCCN(CC)C(=O)c1ccccc1.SS
InChIInChI=1S/C11H15NO.H2S2/c1-3-12(4-2)11(13)10-8-6-5-7-9-10;1-2/h5-9H,3-4H2,1-2H3;1-2H
InChIKeyBTXFKDCGXFGDGT-UHFFFAOYSA-N
MW243.40 g/mol
LogP2.93
Rot. Bonds3

About CID 174412487

CID 174412487 (PubChem CID 174412487) has the molecular formula C11H17NOS2 and a molecular weight of 243.40 g/mol.

Molecular Properties

Compound NameCID 174412487
PubChem CID174412487
Molecular FormulaC11H17NOS2
Molecular Weight243.40 g/mol
Exact Mass243.08
IUPAC Name—
SMILESCCN(CC)C(=O)c1ccccc1.SS
InChIInChI=1S/C11H15NO.H2S2/c1-3-12(4-2)11(13)10-8-6-5-7-9-10;1-2/h5-9H,3-4H2,1-2H3;1-2H
InChIKeyBTXFKDCGXFGDGT-UHFFFAOYSA-N
XLogP2.93
TPSA20.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.40
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 174412487?
The IUPAC name of CID 174412487 (CID 174412487) is not available.
What is the SMILES notation for CID 174412487?
The canonical SMILES for CID 174412487 is CCN(CC)C(=O)c1ccccc1.SS.
What is the InChIKey of CID 174412487?
The InChIKey is BTXFKDCGXFGDGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO.H2S2/c1-3-12(4-2)11(13)10-8-6-5-7-9-10;1-2/h5-9H,3-4H2,1-2H3;1-2H.
What are the key properties of CID 174412487?
CID 174412487 has a molecular weight of 243.40 g/mol, XLogP of 2.93, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174412487 is sourced from PubChem (CID 174412487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).